:: Library Catalog

Cover Image

Saved in:

Bibliographic Details
Main Authors:	Thaler, Stephan, Wu, Zhiyi, Glass, William G., Bradshaw, Richard T., Tossou, Prudencio, Wood, Geoffrey P. F.
Format:	Preprint
Published:	2025
Subjects:	Computational Physics
Online Access:	https://arxiv.org/abs/2508.19385
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Implicit Delta Learning of High Fidelity Neural Network Potentials
by: Thaler, Stephan, et al.
Published: (2024)

OpenQDC: Open Quantum Data Commons
by: Gabellini, Cristian, et al.
Published: (2024)

An evaluation of machine learning/molecular mechanics end-state corrections with mechanical embedding to calculate relative protein-ligand binding free energies
by: Karwounopoulos, Johannes, et al.
Published: (2024)

chemtrain: Learning Deep Potential Models via Automatic Differentiation and Statistical Physics
by: Fuchs, Paul, et al.
Published: (2024)

chemtrain-deploy: A parallel and scalable framework for machine learning potentials in million-atom MD simulations
by: Fuchs, Paul, et al.
Published: (2025)

Superluminal Spacetime Crystals Induced by Anomalous Velocity Modulation
by: Prudêncio, Filipa R., et al.
Published: (2025)

Engineering Nonreciprocal Responses in Travelling-Wave Spacetime Crystals via Clausius-Mossotti Homogenization
by: Prudêncio, Filipa R., et al.
Published: (2024)

CrystalBoltz: End-to-End Protein Structure Determination via Experiment-Guided Diffusion for X-Ray Crystallography
by: Kim, Minseo, et al.
Published: (2026)

Basic stability tests of machine learning potentials for molecular simulations in computational drug discovery
by: Ranasinghe, Kavindri, et al.
Published: (2025)

On the Reliability of AI Methods in Drug Discovery: Evaluation of Boltz-2 for Structure and Binding Affinity Prediction
by: Wan, Shunzhou, et al.
Published: (2026)

SymBoltz.jl: A symbolic-numeric, approximation-free, and differentiable linear Einstein-Boltzmann solver
by: Sletmoen, Herman
Published: (2025)

MarS-FM: Generative Modeling of Molecular Dynamics via Markov State Models
by: Kapuśniak, Kacper, et al.
Published: (2025)

The Importance of Learning without Constraints: Reevaluating Benchmarks for Invariant and Equivariant Features of Machine Learning Potentials in Generating Free Energy Landscapes
by: Pérez-Lemus, Gustavo R., et al.
Published: (2024)

Computational Crystal Plasticity Homogenization using Empirically Corrected Cluster Cubature (E3C) Hyper-Reduction
by: Wulfinghoff, Stephan
Published: (2025)

Machine Learning the Entropy to Estimate Free Energy Differences without Sampling Transitions
by: Ben-Shimon, Yamin, et al.
Published: (2025)

Safe but Incalculable: Energy-weighting is not all you need
by: Bright-Thonney, Samuel, et al.
Published: (2023)

BoltzNCE: Learning Likelihoods for Boltzmann Generation with Stochastic Interpolants and Noise Contrastive Estimation
by: Aggarwal, Rishal, et al.
Published: (2025)

Plasma sheath studies using a physical treatment of electron emission from a dielectric wall
by: Bradshaw, Kolter, et al.
Published: (2022)

Energy-Based Coarse-Graining in Molecular Dynamics: A Flow-Based Framework without Data
by: Stupp, Maximilian, et al.
Published: (2025)

Linearization Routines for the Parameter Space Concept to determine Crystal Structures without Fourier Inversion (Centrosymmetric cases in two and three-dimensional parameter space)
by: Vallinayagam, Muthu, et al.
Published: (2024)

Energy-dependent implementation of secondary electron emission models in continuum kinetic sheath simulations
by: Bradshaw, Kolter, et al.
Published: (2023)

Protein-Ligand Free Energy Perturbation on Quantum Hardware
by: Li, Zhen, et al.
Published: (2026)

Machine Learning Enhanced Calculation of Quantum-Classical Binding Free Energies
by: Bensberg, Moritz, et al.
Published: (2025)

Flavor Patterns of Fundamental Particles from Quantum Entanglement?
by: Thaler, Jesse, et al.
Published: (2024)

Topological Chiral-Gain in a Berry Dipole Material
by: Prudêncio, Filipa R., et al.
Published: (2024)

Accelerating Eigenvalue Computation for Nuclear Structure Calculations via Perturbative Corrections
by: Roh, Dong Min, et al.
Published: (2024)

New Angles on Energy Correlators
by: Alipour-fard, Samuel, et al.
Published: (2024)

High-Pressure Crystal Structure Database
by: Wang, Zhenyu, et al.
Published: (2026)

Approximate Error Correction for Quantum Simulations of SU(2) Lattice Gauge Theories
by: Bradshaw, Zachary P.
Published: (2026)

From Polyhedra to Crystals: A Graph-Theoretic Framework for Crystal Structure Generation
by: Yokoyama, Tomoyasu, et al.
Published: (2025)

Consistent Sampling and Simulation: Molecular Dynamics with Energy-Based Diffusion Models
by: Plainer, Michael, et al.
Published: (2025)

JaxSGMC: Modular stochastic gradient MCMC in JAX
by: Thaler, Stephan, et al.
Published: (2025)

Estimating Solvation Free Energies with Boltzmann Generators
by: Schebek, Maximilian, et al.
Published: (2025)

Random Phase Approximation Correlation Energy using Real-Space Density Functional Perturbation Theory
by: Zhang, Boqin, et al.
Published: (2025)

CrystalFormer-CSP: Thinking Fast and Slow for Crystal Structure Prediction
by: Cao, Zhendong, et al.
Published: (2025)

Who benefits the most? Direct and indirect effects of a free cesarean section policy in Benin
by: Tossou, Selidji Caroline
Published: (2025)

Labor Market Reforms, Flexibility, and Employment Transitions Across Formal and Informal Sectors
by: Tossou, Selidji Caroline
Published: (2025)

Implementation of full-potential screened spherical wave based muffin-tin orbital for all-electron density functional theory
by: Zhang, Aixia, et al.
Published: (2025)

UGA-SSMRPT2 -- A Multireference Perturbation Theory Predicting Accurate Electronic Excitation Energies in Diverse Molecular Systems
by: Chanda, Shamik, et al.
Published: (2026)

Verifiable Quantum Advantage without Structure
by: Yamakawa, Takashi, et al.
Published: (2022)